data_Mg-MOF-74
_audit_creation_date              2012-04-14
_publ_contact_author          
;
Jeffrey B. Neaton
Lawrence Berkeley National Laboratory
Berkeley USA
;
_publ_contact_author_email     jbneaton@lbl.gov
_publ_section_title
;
   Mg-MOF-74 + CO2 - PBE

_symmetry_space_group_name_H-M    'R-3'
_symmetry_Int_Tables_number       148
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  z,x,y
  y,z,x
  -x,-y,-z
  -z,-x,-y
  -y,-z,-x
_cell_length_a                    15.3159
_cell_length_b                    15.3159
_cell_length_c                    15.3159
_cell_angle_alpha                 117.7166
_cell_angle_beta                  117.7166
_cell_angle_gamma                 117.7166
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Mg1    Mg   -0.51573  -0.78226  -0.10796   0.00000  Uiso   1.00
O2     O    -0.69166  -0.06338  -0.32766   0.00000  Uiso   1.00
O3     O    -0.89670  -0.36322  -0.51956   0.00000  Uiso   1.00
O4     O    -0.36018  -0.73290  -0.92543   0.00000  Uiso   1.00
C5     C    -0.74303  -0.17584  -0.34858   0.00000  Uiso   1.00
C6     C    -0.61550  -0.07883  -0.16542   0.00000  Uiso   1.00
C7     C    -0.43228  -0.86670  -0.96757   0.00000  Uiso   1.00
C8     C    -0.32286  -0.79629  -0.80878   0.00000  Uiso   1.00
H9     H    -0.18121  -0.63441  -0.65600   0.00000  Uiso   1.00
